[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate

C40H52O4 — CID 145411912

IUPAC[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(CO)COCCC(CCOC(=O)C(=C)C)C1CCC(c2ccc3cc(-c4ccc(CCCCC)cc4)ccc3c2)CC1
InChIInChI=1S/C40H52O4/c1-5-6-7-8-31-9-11-33(12-10-31)36-17-19-39-26-37(18-20-38(39)25-36)34-15-13-32(14-16-34)35(21-23-43-28-30(4)27-41)22-24-44-40(42)29(2)3/h9-12,17-20,25-26,32,34-35,41H,2,4-8,13-16,21-24,27-28H2,1,3H3
InChIKeyZUEHWILRFUABDZ-UHFFFAOYSA-N
MW596.85 g/mol
LogP9.59
Rot. Bonds17

About [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate

[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate (PubChem CID 145411912) has the molecular formula C40H52O4 and a molecular weight of 596.85 g/mol. Its IUPAC name is [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
PubChem CID145411912
Molecular FormulaC40H52O4
Molecular Weight596.85 g/mol
Exact Mass596.39
IUPAC Name[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
SMILESC=C(CO)COCCC(CCOC(=O)C(=C)C)C1CCC(c2ccc3cc(-c4ccc(CCCCC)cc4)ccc3c2)CC1
InChIInChI=1S/C40H52O4/c1-5-6-7-8-31-9-11-33(12-10-31)36-17-19-39-26-37(18-20-38(39)25-36)34-15-13-32(14-16-34)35(21-23-43-28-30(4)27-41)22-24-44-40(42)29(2)3/h9-12,17-20,25-26,32,34-35,41H,2,4-8,13-16,21-24,27-28H2,1,3H3
InChIKeyZUEHWILRFUABDZ-UHFFFAOYSA-N
XLogP9.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525437
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[3-[[4-(6-heptylnaphthalen-2-yl)cyclohexyl]methyl]-5-hydroxypentyl] 2-methylprop-2-enoate
CID 134246647
[5-hydroxy-3-[4-[4-(6-pentylnaphthalen-2-yl)phenyl]cyclohex-3-en-1-yl]pentyl] 2-methylprop-2-enoate
CID 134246369
1-[4-[(E)-2-[4-(1-methoxy-7-methyloct-7-en-3-yl)cyclohexyl]ethenyl]cyclohexyl]-4-(4-pentylphenyl)benzene;2-methylidenepropane-1,3-diol
CID 142282447
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentylnaphthalen-2-yl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245693
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246102
[3-[4-[2-[4-[4-(3-ethyl-4-hexylphenyl)phenyl]cyclohexyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[3-[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]-4-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate;[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethyl]cyclohexyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 159916287
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[5-[4-(6-pentylnaphthalen-2-yl)phenyl]oxan-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244453

Frequently Asked Questions

What is the IUPAC name of [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
The IUPAC name of [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate (CID 145411912) is [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate is C=C(CO)COCCC(CCOC(=O)C(=C)C)C1CCC(c2ccc3cc(-c4ccc(CCCCC)cc4)ccc3c2)CC1.
What is the InChIKey of [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
The InChIKey is ZUEHWILRFUABDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O4/c1-5-6-7-8-31-9-11-33(12-10-31)36-17-19-39-26-37(18-20-38(39)25-36)34-15-13-32(14-16-34)35(21-23-43-28-30(4)27-41)22-24-44-40(42)29(2)3/h9-12,17-20,25-26,32,34-35,41H,2,4-8,13-16,21-24,27-28H2,1,3H3.
What are the key properties of [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate?
[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate has a molecular weight of 596.85 g/mol, XLogP of 9.59, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145411912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).